5IBJ
 
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7NA1
 | | HDM2 in complex with compound 2 | | Descriptor: | 8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{[(1R)-1-cyclopropylethyl]amino}-7H-purine-2-carboxylic acid, CITRIC ACID, E3 ubiquitin-protein ligase Mdm2, ... | | Authors: | Scapin, G. | | Deposit date: | 2021-06-19 | | Release date: | 2021-11-10 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7NA4
 | | HDM2 in complex with compound 63 | | Descriptor: | 3-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)methyl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one, CHLORIDE ION, GLYCEROL, ... | | Authors: | Scapin, G. | | Deposit date: | 2021-06-19 | | Release date: | 2021-11-10 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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4XTW
 | | Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 46 with azide in place of 2'OH | | Descriptor: | 1,2-ETHANEDIOL, 2'-azido-2',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine, Bifunctional ligase/repressor BirA | | Authors: | De la Mora-Rey, T, Finzel, B.C. | | Deposit date: | 2015-01-24 | | Release date: | 2015-09-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.30014467 Å) | | Cite: | Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
J.Med.Chem., 58, 2015
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4XTZ
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4LZ7
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6S5V
 | | Crystal structure of the Cap-Midlink region of the H5N1 Influenza A virus polymerase in complex with a Cap-domain binding analogue | | Descriptor: | (1~{S},2~{S},3~{S},6~{R})-2-[[2-[5,7-bis(fluoranyl)-1~{H}-indol-3-yl]-5-fluoranyl-pyrimidin-4-yl]amino]-3,6-dimethyl-cyclohexane-1-carboxylic acid, GLYCEROL, POTASSIUM ION, ... | | Authors: | Keown, J.R, Fodor, E, Grimes, J.M. | | Deposit date: | 2019-07-02 | | Release date: | 2019-11-06 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Novel Indoles Targeting the Influenza PB2 Cap Binding Region.
J.Med.Chem., 62, 2019
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7NEX
 | | Crystal structure of alpha Carbonic anhydrase from Schistosoma mansoni bound to 1-(4-fluorophenyl)-3-(4-sulfamoylph enyl)thiourea | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide, ... | | Authors: | Ferraroni, M, Angeli, A, Supuran, C.T. | | Deposit date: | 2021-02-05 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides.
J.Med.Chem., 64, 2021
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7NG1
 | | Crystal structure of alpha Carbonic anhydrase from Schistoso ma mansoni bound to 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]selenourea | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Carbonic anhydrase, GLYCEROL, ... | | Authors: | Ferraroni, M, Angeli, A, Supuran, C.T. | | Deposit date: | 2021-02-08 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides.
J.Med.Chem., 64, 2021
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4XU0
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5CLM
 | | 1,4-Oxazine BACE1 inhibitors | | Descriptor: | Beta-secretase 1, CHLORIDE ION, IODIDE ION, ... | | Authors: | Rombouts, F, Tresadern, G, Delgado, O, Martinez Lamenca, C, Van Gool, M, Garcia-Molina, A, Alonso De Diego, S, Oehlrich, D, Prokopcova, H, Alonso, J.M, Austin, N, Borghys, H, Van Brandt, S, Surkyn, M, De Cleyn, M, Vos, A, Alexander, R, MacDonald, G, Moechars, D, Trabanco, A, Gijsen, H. | | Deposit date: | 2015-07-16 | | Release date: | 2015-09-30 | | Last modified: | 2015-11-04 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | 1,4-Oxazine beta-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads.
J.Med.Chem., 58, 2015
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4XTV
 | | Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 36 (N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide) | | Descriptor: | Bifunctional ligase/repressor BirA, N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide | | Authors: | De la Mora-Rey, T, Finzel, B.C. | | Deposit date: | 2015-01-24 | | Release date: | 2015-09-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45000839 Å) | | Cite: | Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
J.Med.Chem., 58, 2015
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4XU1
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5IUH
 | | Crystal Structure of the Anaplastic Lymphoma Kinase (ALK) in complex with 5d | | Descriptor: | 4-[(4-methylpiperazin-1-yl)methyl]-N-{3-[3-methyl-4-({[5-(propan-2-yl)-1,2-oxazol-3-yl]carbamoyl}amino)phenyl]-1H-pyrazol-5-yl}benzamide, ALK tyrosine kinase receptor | | Authors: | Tu, C.H, Wu, S.Y. | | Deposit date: | 2016-03-18 | | Release date: | 2016-05-18 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK).
J.Med.Chem., 59, 2016
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4XU3
 | | Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 90 that has an acyclic ether in place of the ribose | | Descriptor: | Bifunctional ligase/repressor BirA, CHLORIDE ION, N-({2-[(6-amino-9H-purin-9-yl)methoxy]ethyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide | | Authors: | De la Mora-Rey, T, Finzel, B.C. | | Deposit date: | 2015-01-24 | | Release date: | 2015-09-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.242677 Å) | | Cite: | Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
J.Med.Chem., 58, 2015
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3NNU
 | | Crystal structure of P38 alpha in complex with DP1376 | | Descriptor: | 2-{3-[(5E)-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-3-thiophen-2-yl-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetamide, Mitogen-activated protein kinase 14 | | Authors: | Abendroth, J. | | Deposit date: | 2010-06-24 | | Release date: | 2010-09-15 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Switch control pocket inhibitors of p38-MAP kinase. Durable type II inhibitors that do not require binding into the canonical ATP hinge region
Bioorg.Med.Chem.Lett., 20, 2010
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5CNK
 | | mglur3 with glutamate | | Descriptor: | GLUTAMIC ACID, IODIDE ION, Metabotropic glutamate receptor 3 | | Authors: | Monn, J.A, Clawson, D.K. | | Deposit date: | 2015-07-17 | | Release date: | 2015-09-09 | | Last modified: | 2023-02-15 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist.
J.Med.Chem., 58, 2015
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3NNW
 | | Crystal structure of P38 alpha in complex with DP802 | | Descriptor: | 2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-dihydro-1H-pyrazol-1-yl)phenyl]acetamide, Mitogen-activated protein kinase 14 | | Authors: | Abendroth, J. | | Deposit date: | 2010-06-24 | | Release date: | 2010-09-15 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Switch control pocket inhibitors of p38-MAP kinase. Durable type II inhibitors that do not require binding into the canonical ATP hinge region
Bioorg.Med.Chem.Lett., 20, 2010
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3NNX
 | | Crystal structure of phosphorylated P38 alpha in complex with DP802 | | Descriptor: | 2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-dihydro-1H-pyrazol-1-yl)phenyl]acetamide, Mitogen-activated protein kinase 14 | | Authors: | Abendroth, J. | | Deposit date: | 2010-06-24 | | Release date: | 2010-09-15 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Switch control pocket inhibitors of p38-MAP kinase. Durable type II inhibitors that do not require binding into the canonical ATP hinge region
Bioorg.Med.Chem.Lett., 20, 2010
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6P9G
 | | Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with 2-(4-oxoquinazolin-3(4H)-yl)propanoic acid | | Descriptor: | (2R)-2-(4-oxoquinazolin-3(4H)-yl)propanoic acid, UNKNOWN ATOM OR ION, Ubiquitin carboxyl-terminal hydrolase 5, ... | | Authors: | Tempel, W, Mann, M.K, Harding, R.J, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Schapira, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-06-10 | | Release date: | 2019-09-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of Small Molecule Antagonists of the USP5 Zinc Finger Ubiquitin-Binding Domain.
J.Med.Chem., 62, 2019
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7NQ8
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide | | Authors: | Chung, C.W. | | Deposit date: | 2021-03-01 | | Release date: | 2021-03-24 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J.Med.Chem., 64, 2021
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7NQ5
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3-(2-(benzyloxy)phenyl)-5-methyl-1H-1,2,4-triazole | | Descriptor: | 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 3-methyl-5-(2-phenylmethoxyphenyl)-4~{H}-1,2,4-triazole, ... | | Authors: | Chung, C. | | Deposit date: | 2021-03-01 | | Release date: | 2021-03-24 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J.Med.Chem., 64, 2021
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7NQI
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide | | Descriptor: | 1,2-ETHANEDIOL, 2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide, Bromodomain-containing protein 2 | | Authors: | Chung, C.W. | | Deposit date: | 2021-03-01 | | Release date: | 2021-03-24 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.603 Å) | | Cite: | Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J.Med.Chem., 64, 2021
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7NQ9
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide | | Descriptor: | 1,2-ETHANEDIOL, 6-benzyl-N4-((1r,3r)-3-hydroxycyclobutyl)-N2-methylpyridine-2,4-dicarboxamide, Bromodomain-containing protein 2 | | Authors: | Chung, C.W. | | Deposit date: | 2021-03-01 | | Release date: | 2021-03-24 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J.Med.Chem., 64, 2021
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7NQ7
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (S)-N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(1-phenylethoxy)benzamide | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, ~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-[(1~{S})-1-phenylethoxy]benzamide | | Authors: | Chung, C. | | Deposit date: | 2021-03-01 | | Release date: | 2021-03-24 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J.Med.Chem., 64, 2021
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